7-[(4-fluorophenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one

C22H22FN3OS — CID 131670323

IUPAC7-[(4-fluorophenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
SMILESCc1ccc(CN2CC3C(C2)n2cccc2C(=O)N3Cc2ccc(F)cc2)s1
InChIInChI=1S/C22H22FN3OS/c1-15-4-9-18(28-15)12-24-13-20-21(14-24)26(11-16-5-7-17(23)8-6-16)22(27)19-3-2-10-25(19)20/h2-10,20-21H,11-14H2,1H3
InChIKeyJVYXNAJAEQDNCF-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.08
Rot. Bonds4

About 7-[(4-fluorophenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one

7-[(4-fluorophenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one (PubChem CID 131670323) has the molecular formula C22H22FN3OS and a molecular weight of 395.50 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
PubChem CID131670323
Molecular FormulaC22H22FN3OS
Molecular Weight395.50 g/mol
Exact Mass395.15
IUPAC Name7-[(4-fluorophenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
SMILESCc1ccc(CN2CC3C(C2)n2cccc2C(=O)N3Cc2ccc(F)cc2)s1
InChIInChI=1S/C22H22FN3OS/c1-15-4-9-18(28-15)12-24-13-20-21(14-24)26(11-16-5-7-17(23)8-6-16)22(27)19-3-2-10-25(19)20/h2-10,20-21H,11-14H2,1H3
InChIKeyJVYXNAJAEQDNCF-UHFFFAOYSA-N
XLogP4.08
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(4-methoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
CID 155864282
4-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
CID 131670353
(2S,6R)-4-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)
CID 155826966
7-[(4-fluorophenyl)methyl]-N,N-dimethyl-8-oxo-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxamide
CID 131670331
7-benzyl-4-[(3-fluorophenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
CID 131670303
4-[(4-ethylphenyl)methyl]-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
CID 155833670
4-[(4-chlorophenyl)methyl]-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
CID 155863104
(4S)-1-[(4-fluorophenyl)methyl]-4-[(5-methylthiophen-2-yl)methylamino]pyrrolidin-2-one
CID 26326661
7-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)
CID 155831402
(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-ol
CID 103882959
4-[(5-methylthiophen-2-yl)methyl]piperazine-2,6-dione
CID 63788380
(3R)-3-methyl-1-[(5-methylthiophen-2-yl)methyl]piperazine
CID 103885885

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one (CID 131670323) is 7-[(4-fluorophenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one is Cc1ccc(CN2CC3C(C2)n2cccc2C(=O)N3Cc2ccc(F)cc2)s1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
The InChIKey is JVYXNAJAEQDNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3OS/c1-15-4-9-18(28-15)12-24-13-20-21(14-24)26(11-16-5-7-17(23)8-6-16)22(27)19-3-2-10-25(19)20/h2-10,20-21H,11-14H2,1H3.
What are the key properties of 7-[(4-fluorophenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
7-[(4-fluorophenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one has a molecular weight of 395.50 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one is sourced from PubChem (CID 131670323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).